Compound Detail

CHEMBL4450495

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C[C@@H](Oc1cc(-c2cnn(C3CCN(C4=C(/C=C/C5=[N+](C)c6ccccc6C5(C)C)CCC/C4=C\C=C4\N(C)c5ccccc5C4(C)C)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.[I-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4450495
Phase	Preclinical
Structure Type	MOL
InChI Key	JRMMUDKBQYQNEZ-MGDILKBHSA-M
Parent Compound	CHEMBL4595446
Active Moiety	CHEMBL4595446

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

898.0

MW (Da)

12.69

ALogP

HBA

HBD

75.5

PSA (Å²)

0.12

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 7.82

IC50 2 meas. best 9.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
GBM CHEMBL614570	IC50	9.0	8.665	1.0	2
GBM CHEMBL614570	EC50	7.82	7.3833	15.0	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
GBM	IC50	=	1.0	nM	9.0	Synergistic antiproliferative activity against patient-derived GBM cells assesse...	31378572
GBM	IC50	=	4.7	nM	8.33	Antiproliferative activity against patient-derived GBM cells assessed as reducti...	31378572
GBM	EC50	=	15.0	nM	7.82	Synergistic antiproliferative activity against patient-derived GBM cells assesse...	31378572
GBM	EC50	=	50.0	nM	7.3	Antiproliferative activity against patient-derived GBM cells assessed as cell vi...	31378572
GBM	EC50	=	93.1	nM	7.03	Cytotoxicity against patient-derived GBM cells assessed as LDH release after 96 ...	31378572

PubMed	DOI	Target Context	# Activities
31378572	10.1016/j.bmcl.2019.07.051	GBM	10
31378572	10.1016/j.bmcl.2019.07.051	Solute carrier organic anion transporter family member 1A2	2

Data from ChEMBL 36 via Core Engine